(E)-3-[3-(4-ethoxybutanoylamino)-5-methylphenyl]prop-2-enoic acid

C16H21NO4 — CID 107580033

IUPAC(E)-3-[3-(4-ethoxybutanoylamino)-5-methylphenyl]prop-2-enoic acid
SMILESCCOCCCC(=O)Nc1cc(C)cc(/C=C/C(=O)O)c1
InChIInChI=1S/C16H21NO4/c1-3-21-8-4-5-15(18)17-14-10-12(2)9-13(11-14)6-7-16(19)20/h6-7,9-11H,3-5,8H2,1-2H3,(H,17,18)(H,19,20)/b7-6+
InChIKeyQHIHADXOEYELEF-VOTSOKGWSA-N
MW291.35 g/mol
LogP2.85
Rot. Bonds8

About (E)-3-[3-(4-ethoxybutanoylamino)-5-methylphenyl]prop-2-enoic acid

(E)-3-[3-(4-ethoxybutanoylamino)-5-methylphenyl]prop-2-enoic acid (PubChem CID 107580033) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (E)-3-[3-(4-ethoxybutanoylamino)-5-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(4-ethoxybutanoylamino)-5-methylphenyl]prop-2-enoic acid
PubChem CID107580033
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(E)-3-[3-(4-ethoxybutanoylamino)-5-methylphenyl]prop-2-enoic acid
SMILESCCOCCCC(=O)Nc1cc(C)cc(/C=C/C(=O)O)c1
InChIInChI=1S/C16H21NO4/c1-3-21-8-4-5-15(18)17-14-10-12(2)9-13(11-14)6-7-16(19)20/h6-7,9-11H,3-5,8H2,1-2H3,(H,17,18)(H,19,20)/b7-6+
InChIKeyQHIHADXOEYELEF-VOTSOKGWSA-N
XLogP2.85
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-methyl-5-(propylcarbamoylamino)phenyl]prop-2-enoic acid
CID 107580334
N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4-ethoxybutanamide
CID 107578510
4-ethoxy-N-phenylbutanamide
CID 112728021
(E)-3-[3-(2,3-dimethylbutanoylamino)-5-methylphenyl]prop-2-enoic acid
CID 107580206
(E)-3-[3-(2-methoxypropanoylamino)-5-methylphenyl]prop-2-enoic acid
CID 107580250
(E)-3-[3-(butylsulfonylamino)-5-methylphenyl]prop-2-enoic acid
CID 107580382
N-(3-amino-5-fluorophenyl)-4-ethoxybutanamide
CID 107334101
2-bromo-5-(4-ethoxybutanoylamino)benzoic acid
CID 113281018
N-(6-chloro-5-methyl-3-pyridinyl)-4-ethoxybutanamide
CID 103730322
(E)-3-[3-methyl-5-[(2-methylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 107580197
3-[4-(decanoylamino)phenyl]prop-2-enoic acid
CID 70242495
(E)-3-[3-(furan-2-carbonylamino)-5-methylphenyl]prop-2-enoic acid
CID 107580193

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(4-ethoxybutanoylamino)-5-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(4-ethoxybutanoylamino)-5-methylphenyl]prop-2-enoic acid (CID 107580033) is (E)-3-[3-(4-ethoxybutanoylamino)-5-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(4-ethoxybutanoylamino)-5-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(4-ethoxybutanoylamino)-5-methylphenyl]prop-2-enoic acid is CCOCCCC(=O)Nc1cc(C)cc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[3-(4-ethoxybutanoylamino)-5-methylphenyl]prop-2-enoic acid?
The InChIKey is QHIHADXOEYELEF-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H21NO4/c1-3-21-8-4-5-15(18)17-14-10-12(2)9-13(11-14)6-7-16(19)20/h6-7,9-11H,3-5,8H2,1-2H3,(H,17,18)(H,19,20)/b7-6+.
What are the key properties of (E)-3-[3-(4-ethoxybutanoylamino)-5-methylphenyl]prop-2-enoic acid?
(E)-3-[3-(4-ethoxybutanoylamino)-5-methylphenyl]prop-2-enoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(4-ethoxybutanoylamino)-5-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 107580033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).